REMARK Name = BDB006283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.821 -0.210 -0.835 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.027 0.257 0.235 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.255 -0.133 -0.108 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.667 -0.132 0.348 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.378 -0.758 -0.813 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.478 -1.035 -1.887 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.706 -1.511 -2.987 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.179 -0.640 -1.391 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.042 -0.589 -1.901 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.747 -1.046 -0.816 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.408 -1.509 -1.896 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.769 -1.782 -1.894 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.373 -2.269 -3.127 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.574 -1.594 -0.769 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.782 -1.816 -0.746 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.851 -1.095 0.440 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.748 -0.857 1.892 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.533 -0.851 0.396 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.044 1.316 0.604 0.00 0.00 -0.022 A ATOM 20 C LIG 1 2.226 1.756 1.929 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.575 3.081 2.202 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.747 3.983 1.155 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.173 5.614 1.494 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.574 3.571 -0.162 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.225 2.246 -0.438 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -5.867 -0.552 -1.429 0.00 0.00 +0.321 A ATOM 27 N LIG 1 -5.408 -0.895 -0.215 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 -4.075 -0.799 -0.029 0.00 0.00 +0.247 A ATOM 29 C LIG 1 -3.213 -0.329 -0.993 0.00 0.00 +0.145 A ATOM 30 C LIG 1 -3.786 -0.063 -2.219 0.00 0.00 +0.149 A ATOM 31 N LIG 1 -5.111 -0.146 -2.454 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 -7.985 -1.086 -0.602 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -7.216 -0.611 -1.697 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 -3.550 -1.292 1.145 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 -4.521 -1.862 2.019 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -1.423 1.134 1.403 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -1.347 0.405 2.743 0.00 0.00 +0.014 C ATOM 38 C LIG 1 -2.713 1.934 1.256 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6